Molecule

ID:87776

General Information
Structure
MolImage
Molecular Formula
C₇H₇BClNO₄
Molecular Mass
215.39878
Exact Mass
215.01566579
Charge
0
InChI
InChI=1S/C7H7BClNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3,11-12H,1H3
InChIKey
XAPQVXJDGQCREE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(B(O)O)c(c(c1)[N+](=O)[O-])C
Isomeric Smiles
B(c1c(c(cc(c1)Cl)[N+](=O)[O-])C)(O)O
Calculated Properties
JChem
Acid pKa
8.389899
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5780437
LogD (pH = 7.4)
2.5364947
Log P
2.5786
Molar Refractivity
46.77
Polarizability
19.169846
Polar Surface Area
83.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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